Advances in Chemical Physics, Volume 147 PDF
Preview Advances in Chemical Physics, Volume 147
ADVANCESINCHEMICALPHYSICS VOLUME147 EDITORIALBOARD Moungi G. Bawendi, Department of Chemistry, Massachusetts Institute of Technology, Cambridge,Massachusetts,USA Kurt Binder, Condensed Matter Theory Group, Institut für Physik, Johannes Gutenberg- UniversitätMainz,Mainz,Germany William T. Coffey, Department of Electronics and Electrical Engineering, Trinity College, UniversityofDublin,Dublin,Ireland Karl F. Freed, Department of Chemistry, James Franck Institute, University of Chicago, Chicago,Illinois,USA Daan Frenkel, Department of Chemistry, Trinity College, University of Cambridge, Cambridge,UnitedKingdom PierreGaspard, CenterforNonlinearPhenomenaandComplexSystems,UniversitéLibrede Bruxelles,Brussels,Belgium MartinGruebele, SchoolofChemicalSciencesandBeckmanInstitute,DirectorofCenterfor BiophysicsandComputationalBiology,UniversityofIllinoisatUrbana-Champaign,Urbana, Illinois,USA Jean-PierreHansen, DepartmentofChemistry,UniversityofCambridge,Cambridge,United Kingdom Gerhard Hummer, Chief, Theoretical Biophysics Section, NIDDK-National Institutes of Health,Bethesda,Maryland,USA RonnieKosloff, DepartmentofPhysicalChemistry,InstituteofChemistryandFritzHaber CenterforMolecularDynamics,TheHebrewUniversityofJerusalem,Israel Ka Yee Lee, Department of Chemistry and The James Franck Institute, The University of Chicago,Chicago,Illinois,USA ToddJ.Martinez, DepartmentofChemistry,StanfordUniversity,Stanford,California,USA Shaul Mukamel, Department of Chemistry, University of California at Irvine, Irvine, California,USA JoseOnuchic, DepartmentofPhysics,Co-DirectorCenterforTheoreticalBiologicalPhysics, UniversityofCaliforniaatSanDiego,LaJolla,California,USA StevenQuake, DepartmentofPhysics,StanfordUniversity,Stanford,California,USA MarkRatner, DepartmentofChemistry,NorthwesternUniversity,Evanston,Illinois,USA David Reichmann, Department of Chemistry, Columbia University, New York, New York, USA GeorgeSchatz, DepartmentofChemistry,NorthwesternUniversity,Evanston,Illinois,USA NorbertScherer, DepartmentofChemistry,JamesFranckInstitute,UniversityofChicago, Chicago,Illinois,USA StevenJ.Sibener, DepartmentofChemistry,JamesFranckInstitute,UniversityofChicago, Chicago,Illinois,USA Andrei Tokmakoff, Department of Chemistry, Massachusetts Institute of Technology, Cambridge,Massachusetts,USA Donald G. Truhlar, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota,USA JohnC.Tully, DepartmentofChemistry,YaleUniversity,NewHaven,Connecticut,USA ADVANCES IN CHEMICAL PHYSICS VOLUME147 Editedby STUARTA.RICE DepartmentofChemistry and TheJamesFranckInstitute TheUniversityofChicago Chicago,Illinois AARONR.DINNER DepartmentofChemistry and TheJamesFranckInstitute TheUniversityofChicago Chicago,Illinois Copyright©2012byJohnWiley&Sons,Inc.Allrightsreserved PublishedbyJohnWiley&Sons,Inc.,Hoboken,NewJersey PublishedsimultaneouslyinCanada Nopartofthispublicationmaybereproduced,storedinaretrievalsystem,ortransmittedinanyform orbyanymeans,electronic,mechanical,photocopying,recording,scanning,orotherwise,exceptas permittedunderSection107or108ofthe1976UnitedStatesCopyrightAct,withouteithertheprior writtenpermissionofthePublisher,orauthorizationthroughpaymentoftheappropriateper-copyfee totheCopyrightClearanceCenter,Inc.,222RosewoodDrive,Danvers,MA01923,(978)750-8400, fax(978)750-4470,oronthewebatwww.copyright.com.RequeststothePublisherforpermission shouldbeaddressedtothePermissionsDepartment,JohnWiley&Sons,Inc.,111RiverStreet, Hoboken,NJ07030,(201)748-6011,fax(201)748-6008,oronlineat http://www.wiley.com/go/permission. 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Wileyalsopublishesitsbooksinavarietyofelectronicformats.Somecontentthatappearsinprint maynotbeavailableinelectronicformats.FormoreinformationaboutWileyproducts,visitourweb siteatwww.wiley.com. LibraryofCongressCatalogNumber:58-9935 ISBN:978-1-118-12234-1 PrintedintheUnitedStatesofAmerica 10 9 8 7 6 5 4 3 2 1 CONTRIBUTORS TO VOLUME 147 Jennie Cooke, The School of Medicine, Faculty of Health Sciences, Trinity CollegeDublin,Ireland D. A. Garanin, Department of Physics and Astronomy, Lehman College, City UniversityofNewYork,Bronx,NY ChrisKnight,DepartmentofChemistry,OhioStateUniversity,Columbus,OH NobuhiroKosugi,UVSORFacility,InstituteforMolecularScience,Myodaiji, Okazaki444-8585,Japan Eiji Shigemasa, UVSOR Facility, Institute for Molecular Science, Myodaiji, Okazaki444-8585,Japan Sherwin J. Singer, Department of Chemistry, Ohio State University, Columbus,OH Dominique Sugny, Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB), UMR5209CNRS-Universite´ deBourgogne,Dijon,France v PREFACE TO THE SERIES Advances in science often involve initial development of individual specialized fields of study within traditional disciplines, followed by broadening and over- lapping,orevenmerging,ofthosespecializedfields,leadingtoablurringofthe linesbetweentraditionaldisciplines.Thepaceofthatblurringhasacceleratedin thelastfewdecades,andmuchoftheimportantandexcitingresearchcarriedout todayseekstosynthesizeelementsfromdifferentfieldsofknowledge.Examples ofsuchresearchareasincludebiophysicsandstudiesofnanostructuredmaterials. As the study of the forces that govern the structure and dynamics of molecular systems,chemicalphysicsencompassestheseandmanyotheremergingresearch directions.Unfortunately,thefloodofscientificliteraturehasbeenaccompanied by losses in the shared vocabulary and approaches of the traditional disciplines, andthereismuchpressurefromscientificjournalstobeevermoreconciseinthe descriptionsofstudies,tothepointthatmuchvaluableexperience,ifrecordedat all, is hidden in supplements and dissipated with time. These trends in science and publishing make this series, Advances in Chemical Physics, a much needed resource. The Advances in Chemical Physics is devoted to helping the reader obtain general information about a wide variety of topics in chemical physics, a field thatweinterpretverybroadly.Ourintentistohaveexpertspresentcomprehensive analysesofsubjectsofinterestandtoencouragetheexpressionofindividualpoints ofview.Wehopethatthisapproachtothepresentationofanoverviewofasubject will both stimulate new research and serve as a personalized learning text for beginnersinafield. StuartA.Rice AaronR.Dinner vii CONTENTS Hydrogen-BondTopologyandProtonOrderinginIce 1 andWaterClusters BySherwinJ.SingerandChrisKnight MolecularInner-ShellSpectroscopy.ArpisTechnique 75 anditsApplications ByEijiShigemasaandNobuhiroKosugi GeometricOptimalControlofSimpleQuantumSystems 127 ByDominiqueSugny DensityMatrixEquationforaBathedSmallSystemandits 213 ApplicationtoMolecularMagnets ByD.A.Garanin AFractionalLangevinEquationApproachtoDiffusion 279 MagneticResonanceImaging ByJennieCooke AuthorIndex 379 SubjectIndex 399 ix Chapter1Figure5. Liquid-andsolid-phaseboundariesofwater.Someicephasesappear inpairs(Ih/XI,VI/XV,VII/VIII)inwhichtheoxygenatomshavenearlythesamelatticepositions. Hydrogen-bondsaredisorderedinthehigh-temperaturememberofthepair,andarelockedintoan orderedarrangementinthelow-temperaturemember.Onlyequilibriumphasesareshownhere.Some metastablephasesaredepictedinFig.6.Severalphaseboundariesareestimated.Thesuperionicphase [40,41]islabeled“SI”. Chapter1Figure6. Seetextforfullcaption. Chapter1Figure25. Hydrogen-bondconfigurationsoftwounitcells,asvieweddownthe b-axis,usedinperiodicelectronicDFTcalculationscontaining28and112waters,respectively.Hy- drogensrelatedbysymmetryandthuscontributingtothesameorderparameteraresimilarlycolored: α(yellow),β(green),δ(blue),γ(violet),and(cid:6)(turquoise).Theconfigurationshownhereistheground stateataplanewavecutoffof90Ryorhigherthatcorrespondstotheexperimentallydeterminedproton orderediceXIII. 1 er) 0.8 et δ m a ar p der 0.6 γ or y ( abilit 0.4 α b o pr n o ati 0.2 β p u c c o 0 100 150 200 250 300 T(K) Chapter1Figure26. Occupationprobabilitiesplottedasafunctionoftemperature.Thesolid linesaredataobtainedfromstatisticalmechanicalcalculationsandsymbolsaredatatakenfromthe neutrondiffractiondataofLobbanetal.[46].Theoccupationprobabilitiesfromtoptobottomareδ(•), γ((cid:2)),α((cid:3)),andβ((cid:4)).Datafrombothmodelsarenearlysuperimposableattemperatures>100K,thus onlythedatafrommodel2isshownforclarity.The(cid:6)typebonds,alsonotshown,arefullydisordered ((cid:6)=0.5)above100K,identicaltoexperiment. D A B C Chapter3Figure6. BrokensolutiontogofromAtoDwiththeshortestlength.Theextremals inredandbluestartingfromthepointAintersectinCwiththesamelength.Theredextremalisnot optimalfromthepointCsinceonecanconstructabrokensolutionABDwithashortestlength. Chapter3Figure7. Seetextforfullcaption.
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